REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3bzy_1_A DATA FIRST_RESID 246 DATA SEQUENCE SGSLANNIKK STVIVKN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 246 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 246 S C 0.000 174.600 174.600 -0.000 0.000 1.055 246 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 246 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 247 G N 1.310 110.110 108.800 -0.000 0.000 2.218 247 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.216 247 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.216 247 G C 1.229 176.129 174.900 -0.000 0.000 0.994 247 G CA 0.996 46.096 45.100 -0.000 0.000 0.637 247 G HN 1.528 9.818 8.290 -0.000 0.000 0.505 248 S N 0.274 115.974 115.700 -0.000 0.000 2.370 248 S HA -0.061 4.409 4.470 -0.000 0.000 0.226 248 S C 2.319 176.919 174.600 -0.000 0.000 1.033 248 S CA 1.903 60.103 58.200 -0.000 0.000 1.011 248 S CB -0.297 62.904 63.200 -0.000 0.000 0.852 248 S HN 1.216 9.526 8.310 -0.000 0.000 0.457 249 L N 2.504 123.727 121.223 -0.000 0.000 1.971 249 L HA 0.024 4.364 4.340 -0.000 0.000 0.215 249 L C 2.758 179.628 176.870 -0.000 0.000 1.072 249 L CA 2.148 56.988 54.840 -0.000 0.000 0.758 249 L CB -1.470 40.589 42.059 -0.000 0.000 0.889 249 L HN 0.376 8.607 8.230 -0.000 0.000 0.433 250 A N -0.616 122.204 122.820 -0.000 0.000 1.902 250 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 250 A C 2.083 179.667 177.584 -0.000 0.000 1.181 250 A CA 1.824 53.861 52.037 -0.000 0.000 0.623 250 A CB -0.826 18.174 19.000 -0.000 0.000 0.818 250 A HN 0.644 8.794 8.150 -0.000 0.000 0.443 251 N N 0.653 119.353 118.700 -0.000 0.000 2.188 251 N HA -0.120 4.620 4.740 -0.000 0.000 0.184 251 N C 1.346 176.856 175.510 -0.000 0.000 1.018 251 N CA 1.282 54.332 53.050 -0.000 0.000 0.858 251 N CB -0.519 37.968 38.487 -0.000 0.000 0.989 251 N HN 0.454 8.834 8.380 -0.000 0.000 0.426 252 N N 1.011 119.711 118.700 -0.000 0.000 2.142 252 N HA -0.043 4.697 4.740 -0.000 0.000 0.186 252 N C 1.642 177.152 175.510 -0.000 0.000 1.023 252 N CA 0.505 53.555 53.050 -0.000 0.000 0.852 252 N CB -0.179 38.308 38.487 -0.000 0.000 0.998 252 N HN 0.188 8.568 8.380 -0.000 0.000 0.424 253 I N 1.438 122.008 120.570 -0.000 0.000 2.202 253 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 253 I C 2.259 178.376 176.117 -0.000 0.000 1.091 253 I CA 0.952 62.252 61.300 -0.000 0.000 1.368 253 I CB -1.099 36.901 38.000 -0.000 0.000 1.058 253 I HN 0.183 8.393 8.210 -0.000 0.000 0.410 254 K N 1.950 122.350 120.400 -0.000 0.000 2.074 254 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 254 K C 1.942 178.542 176.600 -0.000 0.000 1.048 254 K CA 1.951 58.238 56.287 -0.000 0.000 0.926 254 K CB -0.029 32.471 32.500 -0.000 0.000 0.713 254 K HN 0.445 8.695 8.250 -0.000 0.000 0.444 255 K N -0.273 120.127 120.400 -0.000 0.000 2.444 255 K HA 0.134 4.454 4.320 -0.000 0.000 0.193 255 K C 0.063 176.663 176.600 -0.000 0.000 1.024 255 K CA -0.044 56.243 56.287 -0.000 0.000 1.077 255 K CB 0.416 32.916 32.500 -0.000 0.000 0.833 255 K HN -0.141 8.109 8.250 -0.000 0.000 0.517 256 S N 1.281 116.981 115.700 -0.000 0.000 2.573 256 S HA 0.013 4.483 4.470 -0.000 0.000 0.277 256 S C 0.722 175.322 174.600 -0.000 0.000 1.346 256 S CA -0.235 57.965 58.200 -0.000 0.000 1.034 256 S CB 1.339 64.539 63.200 -0.000 0.000 0.879 256 S HN 0.309 8.619 8.310 -0.000 0.000 0.528 257 T N 1.120 115.674 114.554 -0.000 0.000 2.953 257 T HA 0.185 4.535 4.350 -0.000 0.000 0.247 257 T C 0.389 175.089 174.700 -0.000 0.000 1.029 257 T CA 0.384 62.484 62.100 -0.000 0.000 1.144 257 T CB 0.157 69.025 68.868 -0.000 0.000 0.870 257 T HN 0.431 8.671 8.240 -0.000 0.000 0.446 258 V N 0.398 120.312 119.914 -0.000 0.000 3.077 258 V HA 0.529 4.649 4.120 -0.000 0.000 0.299 258 V C -2.099 173.995 176.094 -0.000 0.000 1.276 258 V CA -1.204 61.096 62.300 -0.000 0.000 0.993 258 V CB 2.190 34.013 31.823 -0.000 0.000 1.076 258 V HN 0.279 8.469 8.190 -0.000 0.000 0.434 259 I N 5.196 125.766 120.570 -0.000 0.000 2.404 259 I HA 0.601 4.771 4.170 -0.000 0.000 0.293 259 I C -0.553 175.564 176.117 -0.000 0.000 0.992 259 I CA -0.912 60.388 61.300 -0.000 0.000 1.149 259 I CB 1.929 39.929 38.000 -0.000 0.000 1.315 259 I HN 0.450 8.660 8.210 -0.000 0.000 0.446 260 V N 7.588 127.502 119.914 -0.000 0.000 2.459 260 V HA 0.575 4.695 4.120 -0.000 0.000 0.295 260 V C -0.593 175.501 176.094 -0.000 0.000 1.029 260 V CA -0.298 62.002 62.300 -0.000 0.000 0.874 260 V CB 1.692 33.515 31.823 -0.000 0.000 0.985 260 V HN 0.844 9.034 8.190 -0.000 0.000 0.438 261 K N 4.541 124.941 120.400 -0.000 0.000 2.395 261 K HA 0.639 4.959 4.320 -0.000 0.000 0.247 261 K C -0.657 175.943 176.600 -0.000 0.000 0.973 261 K CA -0.961 55.326 56.287 -0.000 0.000 0.828 261 K CB 1.830 34.330 32.500 -0.000 0.000 1.272 261 K HN 0.659 8.909 8.250 -0.000 0.000 0.439 262 N N 0.000 118.700 118.700 -0.000 0.000 0.000 262 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 262 N CA 0.000 53.050 53.050 -0.000 0.000 0.000 262 N CB 0.000 38.487 38.487 -0.000 0.000 0.000 262 N HN 0.000 8.380 8.380 -0.000 0.000 0.000